[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate

C32H35NO9 — CID 129211452

About [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate

[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate (PubChem CID 129211452) has the molecular formula C32H35NO9 and a molecular weight of 577.63 g/mol. Its IUPAC name is [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate.

Molecular Properties

• Compound Name: [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
• PubChem CID: 129211452
• Molecular Formula: C32H35NO9
• Molecular Weight: 577.63 g/mol
• Exact Mass: 577.23
• IUPAC Name: [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate
• SMILES: COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@@H](OC(=O)CCNC(=O)[C@H](C)O)c4ccccc4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2
• InChI: InChI=1S/C32H35NO9/c1-18(34)29(36)33-16-13-24(35)41-26(19-7-4-3-5-8-19)30(37)40-23-12-15-32(38)21-9-6-14-31(32)25-20(17-21)10-11-22(39-2)27(25)42-28(23)31/h3-5,7-8,10-12,18,21,26,28,34,38H,6,9,13-17H2,1-2H3,(H,33,36)/t18-,21-,26-,28+,31+,32-/m0/s1
• InChIKey: YHUCBIWVENKNDQ-ZISXEIEWSA-N
• XLogP: 2.78
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.63
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?

The IUPAC name of [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate (CID 129211452) is [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate.

What is the SMILES notation for [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?

The canonical SMILES for [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate is COc1ccc2c3c1O[C@@H]1C(OC(=O)[C@@H](OC(=O)CCNC(=O)[C@H](C)O)c4ccccc4)=CC[C@]4(O)[C@@H](CCC[C@@]314)C2.

What is the InChIKey of [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?

The InChIKey is YHUCBIWVENKNDQ-ZISXEIEWSA-N. The full InChI is InChI=1S/C32H35NO9/c1-18(34)29(36)33-16-13-24(35)41-26(19-7-4-3-5-8-19)30(37)40-23-12-15-32(38)21-9-6-14-31(32)25-20(17-21)10-11-22(39-2)27(25)42-28(23)31/h3-5,7-8,10-12,18,21,26,28,34,38H,6,9,13-17H2,1-2H3,(H,33,36)/t18-,21-,26-,28+,31+,32-/m0/s1.

What are the key properties of [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate?

[(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate has a molecular weight of 577.63 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-[[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl]oxy]-2-oxo-1-phenylethyl] 3-[[(2S)-2-hydroxypropanoyl]amino]propanoate is sourced from PubChem (CID 129211452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).